| SpectraBase Spectrum ID |
G4WMfZnXsJl |
| Name |
MGDG O-20:5_26:2 |
| Classification |
Glycerolipids [GL] |
| Comments |
Ether-linked monogalactosyldiacylglycerol |
| Copyright |
Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass |
898.689784598 u |
| Formula |
C55H94O9 |
| InChI |
InChI=1S/C55H94O9/c1-3-5-7-9-11-13-15-17-19-21-23-24-25-26-27-28-30-32-34-36-38-40-42-44-51(57)63-49(48-62-55-54(60)53(59)52(58)50(46-56)64-55)47-61-45-43-41-39-37-35-33-31-29-22-20-18-16-14-12-10-8-6-4-2/h6,8,12,14-15,17-18,20-21,23,29,31,35,37,49-50,52-56,58-60H,3-5,7,9-11,13,16,19,22,24-28,30,32-34,36,38-48H2,1-2H3/b8-6-,14-12-,17-15-,20-18-,23-21-,31-29-,37-35- |
| InChIKey |
QXLMPSVWYWOQGR-ZJPYLFLWNA-N |
| Ion Polarity |
P |
| Literature Reference |
Tsugawa, H.; Ikeda, K.; Takahashi, M.; Satoh, A.; Mori, Y.; Uchino, H.; Okahashi, N.; Yamada, Y.; Tada, I.; Bonini, P.; Higashi, Y.; Okazaki, Y.; Zhou, Z.; Zhu, Z.-J.; Koelmel, J.; Cajka, T.; Fiehn, O.; Saito, K.; Arita, M.; Arita, M. A Lipidome Atlas in MS-DIAL 4. Nature Biotechnology 2020, 38 (10), 1159–1163. |
| Literature Reference DOI |
https://doi.org/10.1038/s41587-020-0531-2 |
| Precursor Ion |
[M+NH4]+ |
| SMILES |
CCCCCCC\C=C/C\C=C/CCCCCCCCCCCCCC(=O)OC(COCCCC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CC)COC1OC(CO)C(O)C(O)C1O |
| Sample Comments |
theoretical MS2 created from the information of SCIEX 5600 and 6600 with 45CE +-15CES |
